Summary

IMPPAT Phytochemical identifier: IMPHY007444

Phytochemical name: 16-Dehydropregnenolone

Synonymous chemical names:
16-dehydropregnenolone

External chemical identifiers:
CID:92871, ChEBI:27486, ZINC:ZINC000002122287, FDASRS:7349506P5S, SureChEMBL:SCHEMBL177687, MolPort-002-506-874

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Chemical structure information

SMILES:
O[C@H]1CC[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]2([C@H]3CC=C2C(=O)C)C)C1)C

InChI:
InChI=1S/C21H30O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h4,6,15-16,18-19,23H,5,7-12H2,1-3H3/t15-,16-,18-,19-,20-,21+/m0/s1

InChIKey:
YLFRRPUBVUAHSR-RRPFGEQOSA-N

DeepSMILES:
O[C@H]CC[C@]C=CC[C@@H][C@@H]6CC[C@][C@H]6CC=C5C=O)C))))))C))))))))C6))C

Functional groups:
CC=C(C)C, CC=C(C)C(C)=O, CO

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=CC2CCC3C4CCCCC4=CCC3C2C1

Scaffold Graph/Node level:
C1CCC2C(C1)CCC1C3CCCC3CCC21

Scaffold Graph level:
C1CCC2C(C1)CCC1C3CCCC3CCC21

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Steroids and steroid derivatives

ClassyFire Subclass: Oxosteroids

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Steroids

NP Classifier Class: Androstane steroids, Pregnane steroids

NP-Likeness score: 2.484

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Chemical structure download